N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C19H19F3N2O3S — CID 1268400

IUPACN-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)cc1
InChIInChI=1S/C19H19F3N2O3S/c1-27-12-9-7-11(8-10-12)23-16(25)15-13-5-3-2-4-6-14(13)28-17(15)24-18(26)19(20,21)22/h7-10H,2-6H2,1H3,(H,23,25)(H,24,26)
InChIKeyWVBABUTYBTWKQB-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.78
Rot. Bonds4

About N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 1268400) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID1268400
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC NameN-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)cc1
InChIInChI=1S/C19H19F3N2O3S/c1-27-12-9-7-11(8-10-12)23-16(25)15-13-5-3-2-4-6-14(13)28-17(15)24-18(26)19(20,21)22/h7-10H,2-6H2,1H3,(H,23,25)(H,24,26)
InChIKeyWVBABUTYBTWKQB-UHFFFAOYSA-N
XLogP4.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 1268400) is N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is WVBABUTYBTWKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-27-12-9-7-11(8-10-12)23-16(25)15-13-5-3-2-4-6-14(13)28-17(15)24-18(26)19(20,21)22/h7-10H,2-6H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1268400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).